Try beta.chemspider
2-Benzyl-4,4-dimethyl-4,5-dihydro-1,3-oxazole
CC1(COC(=N1)Cc2ccccc2)C
InChI=1S/C12H15NO/c1-12(2)9-14-11(13-12)8-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3
GPBCTHQIXXYBHQ-UHFFFAOYSA-N
CSID:89151, http://www.chemspider.com/Chemical-Structure.89151.html (accessed 04:30, Apr 26, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 277.62 (Adapted Stein & Brown method) Melting Pt (deg C): 73.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00219 (Modified Grain method) Subcooled liquid VP: 0.00635 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 17.17 log Kow used: 4.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 27.683 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.73E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.176E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.05 (KowWin est) Log Kaw used: -3.714 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.764 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6563 Biowin2 (Non-Linear Model) : 0.7260 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5160 (weeks-months) Biowin4 (Primary Survey Model) : 3.3576 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2227 Biowin6 (MITI Non-Linear Model): 0.1434 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1581 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.847 Pa (0.00635 mm Hg) Log Koa (Koawin est ): 7.764 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.54E-006 Octanol/air (Koa) model: 1.43E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000128 Mackay model : 0.000283 Octanol/air (Koa) model: 0.00114 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 12.9336 E-12 cm3/molecule-sec Half-Life = 0.827 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.924 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000206 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 791.8 Log Koc: 2.899 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.420 (BCF = 263.1) log Kow used: 4.05 (estimated) Volatilization from Water: Henry LC: 4.73E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 171.7 hours (7.154 days) Half-Life from Model Lake : 1988 hours (82.85 days) Removal In Wastewater Treatment: Total removal: 32.54 percent Total biodegradation: 0.34 percent Total sludge adsorption: 32.03 percent Total to Air: 0.18 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.671 19.8 1000 Water 16.6 900 1000 Soil 78.4 1.8e+003 1000 Sediment 4.4 8.1e+003 0 Persistence Time: 1.11e+003 hr
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